
 CHEMBL3092898

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.6830    0.0312    0.9655 C   0  0  0  0  0
    3.1327   -0.0330    0.6182 C   0  0  0  0  0
    3.7669   -1.2364    0.5858 N   0  0  0  0  0
    5.0812   -1.2769    0.2637 C   0  0  0  0  0
    5.7814   -0.1575   -0.0376 C   0  0  0  0  0
    5.1499    1.1121   -0.0029 C   0  0  0  0  0
    3.8208    1.1136    0.3318 N   0  0  0  0  0
    5.7981    2.3783   -0.2833 N   0  0  0  0  0
    7.1876    2.5277   -0.6919 C   0  0  0  0  0
    7.2265    3.2386   -2.0530 C   0  0  0  0  0
    6.4872    4.5197   -2.0312 N   0  0  0  0  0
    5.0983    4.3357   -1.5539 C   0  0  0  0  0
    5.0454    3.6249   -0.1916 C   0  0  0  0  0
    7.2080    5.5847   -1.3135 C   0  0  0  0  0
    7.0443   -0.5044   -0.3277 N   0  0  0  0  0
    7.1054   -1.8584   -0.2034 C   0  0  0  0  0
    5.8778   -2.3696    0.1874 N   0  0  0  0  0
    5.4706   -3.7685    0.4732 C   0  0  0  0  0
    6.1138   -4.3455    1.7108 C   0  0  0  0  0
    5.3079   -5.6297    1.8115 C   0  0  0  0  0
    3.9768   -5.3282    1.4313 O   0  0  0  0  0
    4.0167   -4.0253    0.8835 C   0  0  0  0  0
    8.4077   -2.6058   -0.5165 C   0  0  0  0  0
    8.4801   -4.0213   -0.5771 C   0  0  0  0  0
    9.6725   -4.6845   -0.8702 C   0  0  0  0  0
   10.8303   -3.9692   -1.1282 C   0  0  0  0  0
   10.8050   -2.5833   -1.0954 C   0  0  0  0  0
    9.6239   -1.8912   -0.7954 C   0  0  0  0  0
    9.7728   -0.1378   -0.7853 Cl  0  0  0  0  0
    1.7454    2.3142   -2.3638 Cl  0  0  0  0  0
    1.3212    1.0810    0.9465 H   0  0  0  0  0
    1.5248   -0.3856    1.9821 H   0  0  0  0  0
    1.0993   -0.5626    0.2316 H   0  0  0  0  0
    7.7346    1.5973   -0.7924 H   0  0  0  0  0
    7.7273    3.1299    0.0690 H   0  0  0  0  0
    8.2794    3.3988   -2.3724 H   0  0  0  0  0
    6.7554    2.5704   -2.8079 H   0  0  0  0  0
    4.5697    5.3126   -1.4990 H   0  0  0  0  0
    4.5527    3.7107   -2.2938 H   0  0  0  0  0
    5.5021    4.2682    0.5896 H   0  0  0  0  0
    3.9839    3.4808    0.0952 H   0  0  0  0  0
    6.6597    6.5454   -1.4119 H   0  0  0  0  0
    8.2131    5.7320   -1.7643 H   0  0  0  0  0
    7.3347    5.3575   -0.2362 H   0  0  0  0  0
    5.6236   -4.3924   -0.4332 H   0  0  0  0  0
    5.8758   -3.6869    2.5797 H   0  0  0  0  0
    7.2079   -4.5090    1.7180 H   0  0  0  0  0
    5.7053   -6.3717    1.0827 H   0  0  0  0  0
    5.3638   -6.0549    2.8357 H   0  0  0  0  0
    3.3340   -3.9250    0.0123 H   0  0  0  0  0
    3.6870   -3.3478    1.7012 H   0  0  0  0  0
    7.6451   -4.6512   -0.4173 H   0  0  0  0  0
    9.6938   -5.7662   -0.9031 H   0  0  0  0  0
   11.7505   -4.4901   -1.3591 H   0  0  0  0  0
   11.7154   -2.0361   -1.3050 H   0  0  0  0  0
    1.3975    2.8512   -1.1464 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
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 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
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 21 22  1  0  0  0
 22 50  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
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 27 55  1  0  0  0
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 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3092898

>  <PubChem CID>
76309966

>  <Formula>
C21H26Cl2N6O

>  <Molecular Weight>
449.380000

>  <IUPAC Name>
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3S)-oxolan-3-yl]purine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)N3CCN(CC3)C)N=C(N2C4CCOC4)C5=CC=CC=C5Cl.Cl

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)N3CCN(CC3)C)N=C(N2[C@H]4CCOC4)C5=CC=CC=C5Cl.Cl

>  <InChI Std. ID>
InChI=1S/C21H25ClN6O.ClH/c1-14-23-20(27-10-8-26(2)9-11-27)18-21(24-14)28(15-7-12-29-13-15)19(25-18)16-5-3-4-6-17(16)22;/h3-6,15H,7-13H2,1-2H3;1H/t15-;/m0./s1

>  <InChI Key>
AKHXNMQKPWCTAS-RSAXXLAASA-N

